From owner-chemistry@ccl.net Wed Jan 15 12:30:00 2020
From: "=?UTF-8?B?6rmA66+87J6s?= kjh950429{:}gmail.com" <owner-chemistry{:}server.ccl.net>
To: CCL
Subject: CCL: GAMESS Linking Error (Atlas)
Message-Id: <-53959-200115080612-10033-mDV4I6/1+5HZmMjumcl/rQ{:}server.ccl.net>
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Sent to CCL by: =?UTF-8?B?6rmA66+87J6s?= [kjh950429-$-gmail.com]
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The only files in /usr/lib64/atlas are  libsatlas.so.3.10,
libtatlas.so.3.10,  libsatlas.so.3 and libtatlas.so.3 (there are no
sub-directories in this directory either)

I am not sure if this answers your question on whether blas and atlas are
in this directory...

I am pretty sure /usr/lib64/atlas is where all the atlas-related files
are stored, but I am not sure about the blas library. Is there some way I
can easily locate it on my machine? It runs on CentOS Linux 7.

Thanks for you help, Brian!
I really appreciate it.

On Wed, Jan 15, 2020 at 9:59 AM Salter-Duke, Brian James 
brian.james.duke#%#gmail.com <owner-chemistry : ccl.net> wrote:

>
> Sent to CCL by: "Salter-Duke, Brian James " [brian.james.duke!^!
> gmail.com]
> In these lines:-
>
> > prec.o params.o mpqcst.o -L/usr/lib64/atlas -lf77blas -latlas -
> > L/usr/lib64/atlas -lf77blas -latlas /scratch/user330/gamess/ddi/libddi.a
> -
>
> you appear to be repeating -L/usr/lib64/atlas -lf77blas -latlas. Are blas
> and
> atlas in -L/usr/lib64/atlas? Or do your need something like:-
>
> -L/usr/lib64/blas -lf77blas -L/usr/lib64/atlas -latlas ?
>
> Brian.
>
> On Tue, Jan 14, 2020 at 08:09:21AM -0500, Min Jae Kim kjh950429 _
> gmail.com wrote:
> >
> > Sent to CCL by: "Min Jae  Kim" [kjh950429%%gmail.com]
> > Dear all,
> >
> > I am currently trying to set up GAMESS on a super computer, and was
> > encountering errors trying to link an executable form of GAMESS. I am
> > currently working in a linux64 machine. My FORTRAN Compiler setup is
> gfortran
> > (ver. 4.8) with openmpi and using a atlas-so library.
> >
> > I have located the atlas libraries on the machine I'm working with, but
> they
> > seemed to be divided into two: libsatlas.so.3.10, libtatlas.so.3.10.
> There
> > were also pre-made links to these libraries in the same directory--
> > libsatlas.so.3 and libtatlas.so.3 respectively.
> >
> > When I run the lked command, I get the following lked.log file:
> >
> > GAMESS will be linked into the binary file gamess.01.x.
> >
> > The name of the linker on this machine is gfortran,
> > and the linker options are " ".
> >
> > Object code list begins "gamess.o unport.o",
> > followed by   BLAS object code " ",
> > followed by LAPACK object code "dgeev.o dgesvd.o zheev.o",
> > followed by VECTOR object code " ",
> > followed by memory object code "zunix.o",
> > followed by the standard GAMESS object code list,
> >
> > aldeci.o algnci.o ... (I deleted rest of the list in this email to save
> > length)
> >
> > Choices for some optional plug-in codes are
> >    Tinker/SIMOMM code skipped, using dummy file qmmm.o
> >    Both VB programs skipped, using dummy file vbdum.o
> >    Nuclear Electron Orbital code skipped, using dummy file neostb.o
> >    Natural Bond Orbital (NBO) code skipped, using dummy file nbostb.o
> >    MPQC code skipped, using dummy file mpqcst.o
> >
> >    The message passing libraries searched are
> > /scratch/user330/gamess/ddi/libddi.a -L/usr/include/openmpi-x86_64/lib
> -lmpi
> > -lpthread
> >
> >    Other libraries, including math libraries, to be searched are
> > -L/usr/lib64/atlas -lf77blas -latlas
> >
> > Linker messages (if any) follow...
> > dgeev.o dgesvd.o zheev.o
> > gfortran -L/scratch/user330/gamess/libcchem/boost/lib -o
> > /scratch/user330/gamess/gamess.01.x -I/scratch/user330/gamess/object
> gamess.o
> > unport.o dgeev.o dgesvd.o zheev.o zunix.o aldeci.o algnci.o basccn.o
> basecp.o
> > basext.o basg3l.o bashuz.o bashz2.o baskar.o basminix.o basn21.o
> basn31.o
> > baspcn.o basg3x.o bassto.o casino.o ccaux.o ccddi.o ccqaux.o ccquad.o
> ccsdt.o
> > ceeis.o cepa.o cnglob.o chgpen.o cimf.o ciminf.o cimi.o cimlib.o
> cimsub.o
> > cisgrd.o comp.o cosmo.o cosprt.o cphf.o cpmchf.o cprohf.o cpuhf.o dccc.o
> > dcgrd.o dcgues.o dcint2.o dclib.o dcmp2.o dcscf.o dctran.o ddilib.o
> delocl.o
> > demrpt.o dft.o dftaux.o dftbfo.o dftbgr.o dftbhs.o dftblb.o dftbsk.o
> dftbtd.o
> > dftbx.o dftdis.o dftfun.o dftgrd.o dftint.o dftxca.o dftxcb.o dftxcc.o
> > dftxcd.o dftxce.o dftxcf.o dftxcg.o diab.o dmulti.o drc.o eaipcc.o ecp.o
> > ecpder.o ecplib.o ecppot.o efpmodule.o efchtr.o efdrvr.o efelec.o
> efgrd2.o
> > efgrda.o efgrdb.o efgrdc.o efinp.o efinta.o efintb.o efmo.o efmograd.o
> > efmograd_es.o efmograd_exrep.o efmograd_disp.o efmograd_pol.o efpaul.o
> > efpcm.o efpcov.o efpfmo.o eftei.o eigen.o elglib.o elgloc.o elgscf.o
> eomcc.o
> > ewald.o excorr.o ffield.o fmo.o fmoafo.o fmocp.o fmoesd.o fmogrd.o
> fmoh1a.o
> > fmoh2a.o fmoh2b.o fmoh2c.o fmohss.o fmoint.o fmoio.o fmoio_read.o
> fmolib.o
> > fmomm.o fmopbc.o fmoprp.o frfmt.o fsodci.o g3.o globop.o gmcpt.o
> gradex.o
> > guess.o grd1.o grd2a.o grd2b.o grd2c.o gugdga.o gugdgb.o gugdm.o
> gugdm2.o
> > gugdrt.o gugem.o gugsrt.o gvb.o hess.o hss1a.o hss1b.o hss1c.o hss2a.o
> > hss2b.o hss2c.o inputa.o inputb.o inputc.o int1.o int2a.o int2b.o
> int2c.o
> > int2d.o int2f.o int2g.o int2r.o int2s.o iolib.o ivocas.o lagran.o
> local.o
> > locatd.o loccd.o locpol.o locsvd.o lrd.o lut.o modmcpdft.o mcpdft.o
> mcpgrd.o
> > mcpinp.o mcpint.o mcpl10.o mcpl20.o mcpl30.o mcpl40.o mcpl50.o mcpl60.o
> > mcpl70.o mcpl80.o mccas.o mcjac.o mcqdpt.o mcqdwt.o mcqud.o mcscf.o
> mctwo.o
> > mdefp.o mexing.o mltfmo.o mm23.o modmnfun.o morokm.o mnsol.o mp2.o
> mp2ddi.o
> > mp2grd.o mp2gr2.o mp2ims.o mpcdat.o mpcdatpm6.o mpcgrd.o mpchbond.o
> mpcint.o
> > mpcmol.o mpcmsc.o mpcpcm.o mthlib.o nameio.o nebpath.o nmr.o optcix.o
> > ordint.o ormas1.o ormpt2.o parley.o pcm.o pcmcav.o pcmcv2.o pcmder.o
> pcmdis.o
> > pcmhss.o pcmief.o pcmpol.o pcmvch.o prpamm.o prpel.o prplib.o prppop.o
> > qeigen.o qfmm.o qmfm.o qrel.o quanpo.o raman.o reorg.o rhfuhf.o ricab.o
> > riint.o rimp2.o rimp2omp.o rimp2grd.o rmd.o rmddat.o rmdgen.o rmdwrk.o
> > rmdrun.o roeom.o rohfcc.o rxncrd.o ryspol.o scflib.o scfmi.o scrf.o
> secor.o
> > sfdft.o sfgrad.o sobrt.o soffac.o solib.o sozeff.o statpt.o hrmrst.o
> surf.o
> > svpchg.o svpinp.o svpleb.o symhi.o symorb.o symslc.o tddft.o tddefp.o
> > tddfun.o tddfxc.o tddgrd.o tddint.o tddnlr.o tddxca.o tddxcc.o
> tddxcd_m05.o
> > tddxcd_m06.o tddxcd_m08.o tddxcd_pkzb.o tddxcd_revtpss.o tddxcd_tpss.o
> > tddxcd_vs98.o tddxce.o tdhf.o tdx.o tdxio.o tdxitr.o tdxni.o tdxprp.o
> trans.o
> > trfdm2.o trnstn.o trudge.o umpddi.o utddft.o utdgrd.o vibanl.o vscf.o
> vvos.o
> > zapddi.o zmatrx.o mod_nosp_basis.o mod_grid_storage.o mod_dft_partfunc.o
> > mod_dft_molgrid.o mod_dft_fuzzycell.o mod_dft_gridint.o
> ccsd3aacgreorder.o
> > ccsd3aacgsum.o ccsd3aacgt1A00.o ccsd3aacgt1A01.o ccsd3aacgt1A10.o
> > ccsd3aacgt1A11.o ccsd3aacgt1A.o ccsd3aacgt1B00.o ccsd3aacgt1B01.o
> > ccsd3aacgt1B10.o ccsd3aacgt1B11.o ccsd3aacgt1B.o ccsd3aacgt2A0000.o
> > ccsd3aacgt2A0010.o ccsd3aacgt2A0011.o ccsd3aacgt2A1000.o
> ccsd3aacgt2A1010.o
> > ccsd3aacgt2A1011.o ccsd3aacgt2A1100.o ccsd3aacgt2A1110.o
> ccsd3aacgt2A1111.o
> > ccsd3aacgt2A1.o ccsd3aacgt2A.o ccsd3aacgt2B0000.o ccsd3aacgt2B0001.o
> > ccsd3aacgt2B0010.o ccsd3aacgt2B0011.o ccsd3aacgt2B0100.o
> ccsd3aacgt2B0101.o
> > ccsd3aacgt2B0110.o ccsd3aacgt2B0111.o ccsd3aacgt2B1000.o
> ccsd3aacgt2B1001.o
> > ccsd3aacgt2B1010.o ccsd3aacgt2B1011.o ccsd3aacgt2B1100.o
> ccsd3aacgt2B1101.o
> > ccsd3aacgt2B1110.o ccsd3aacgt2B1111.o ccsd3aacgt2B1.o ccsd3aacgt2B.o
> > ccsd3aacgt2C0000.o ccsd3aacgt2C0010.o ccsd3aacgt2C0011.o
> ccsd3aacgt2C1000.o
> > ccsd3aacgt2C1010.o ccsd3aacgt2C1011.o ccsd3aacgt2C1100.o
> ccsd3aacgt2C1110.o
> > ccsd3aacgt2C1111.o ccsd3aacgt2C1.o ccsd3aacgt2C.o ccsd3aacgt3A100100.o
> > ccsd3aacgt3A100110.o ccsd3aacgt3A100111.o ccsd3aacgt3A110100.o
> > ccsd3aacgt3A110110.o ccsd3aacgt3A110111.o ccsd3aacgt3A111100.o
> > ccsd3aacgt3A111110.o ccsd3aacgt3A111111.o ccsd3aacgt3AB.o
> > ccsd3aacgt3B001001.o ccsd3aacgt3B001100.o ccsd3aacgt3B001101.o
> > ccsd3aacgt3B001110.o ccsd3aacgt3B001111.o ccsd3aacgt3B100001.o
> > ccsd3aacgt3B100100.o ccsd3aacgt3B100101.o ccsd3aacgt3B100110.o
> > ccsd3aacgt3B100111.o ccsd3aacgt3B101001.o ccsd3aacgt3B101100.o
> > ccsd3aacgt3B101101.o ccsd3aacgt3B101110.o ccsd3aacgt3B101111.o
> > ccsd3aacgt3B110001.o ccsd3aacgt3B110100.o ccsd3aacgt3B110101.o
> > ccsd3aacgt3B110110.o ccsd3aacgt3B110111.o ccsd3aacgt3B111001.o
> > ccsd3aacgt3B111100.o ccsd3aacgt3B111101.o ccsd3aacgt3B111110.o
> > ccsd3aacgt3B111111.o ccsd3aacgt3BC.o ccsd3aacgt3C010010.o
> > ccsd3aacgt3C010011.o ccsd3aacgt3C010100.o ccsd3aacgt3C010110.o
> > ccsd3aacgt3C010111.o ccsd3aacgt3C011010.o ccsd3aacgt3C011011.o
> > ccsd3aacgt3C011100.o ccsd3aacgt3C011110.o ccsd3aacgt3C011111.o
> > ccsd3aacgt3C100010.o ccsd3aacgt3C100011.o ccsd3aacgt3C100100.o
> > ccsd3aacgt3C100110.o ccsd3aacgt3C100111.o ccsd3aacgt3C110010.o
> > ccsd3aacgt3C110011.o ccsd3aacgt3C110100.o ccsd3aacgt3C110110.o
> > ccsd3aacgt3C110111.o ccsd3aacgt3C111010.o ccsd3aacgt3C111011.o
> > ccsd3aacgt3C111100.o ccsd3aacgt3C111110.o ccsd3aacgt3C111111.o
> > ccsd3aacgt3CD.o ccsd3aacgt3D100100.o ccsd3aacgt3D100110.o
> > ccsd3aacgt3D100111.o ccsd3aacgt3D110100.o ccsd3aacgt3D110110.o
> > ccsd3aacgt3D110111.o ccsd3aacgt3D111100.o ccsd3aacgt3D111110.o
> > ccsd3aacgt3D111111.o ccsd3amain.o qmmm.o vbdum.o neostb.o nbostb.o
> cchdmy.o
> > prec.o params.o mpqcst.o -L/usr/lib64/atlas -lf77blas -latlas -
> > L/usr/lib64/atlas -lf77blas -latlas /scratch/user330/gamess/ddi/libddi.a
> -
> > L/usr/include/openmpi-x86_64/lib -lmpi -lpthread
> > /usr/bin/ld: cannot find -lf77blas
> > /usr/bin/ld: cannot find -latlas
> > /usr/bin/ld: cannot find -lf77blas
> > /usr/bin/ld: cannot find -latlas
> > /usr/bin/ld: cannot find -lmpi
> > collect2: error: ld returned 1 exit status
> > set rc=1
> > unset echo
> >
> > Unfortunately, there was an error while linking GAMESS.
> > 0.379u 0.553s 0:01.19 77.3%   0+0k 0+40io 0pf+0w
> >
> > I would really appreciate any advice or help on this issue. Thank you.>
>
> --
>    Brian Salter-Duke (Brian Duke)   Brian.Salter-Duke[A]monash.edu
>                     Adjunct Associate Professor
>             Monash Institute of Pharmaceutical Sciences
>       Monash University Parkville Campus, VIC 3052, Australia>
>
>

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<div dir=3D"ltr">The only files in /usr/lib64/atlas are=C2=A0

libsatlas.so.3.10, libtatlas.so.3.10,=C2=A0

libsatlas.so.3 and libtatlas.so.3 (there are no sub-directories in this dir=
ectory either)<div><br><div>I am not sure if this answers your question on =
whether blas and atlas are in this directory...</div><div><br></div><div>I =
am pretty sure /usr/lib64/atlas is where all the atlas-related files are=C2=
=A0stored, but I am not sure about the blas library. Is there some way I ca=
n easily locate it on my machine? It runs on CentOS Linux 7.</div></div><di=
v><br></div><div>Thanks for you help, Brian!</div><div>I really appreciate =
it.</div></div><br><div class=3D"gmail_quote"><div dir=3D"ltr" class=3D"gma=
il_attr">On Wed, Jan 15, 2020 at 9:59 AM Salter-Duke, Brian James  =
brian.james.duke#%#<a href=3D"http://gmail.com">gmail.com</a> &lt;<a href=
=3D"mailto:owner-chemistry : ccl.net">owner-chemistry : ccl.net</a>&gt; wrote:<=
br></div><blockquote class=3D"gmail_quote" style=3D"margin:0px 0px 0px 0.8e=
x;border-left:1px solid rgb(204,204,204);padding-left:1ex"><br>
Sent to CCL by: &quot;Salter-Duke, Brian James &quot; [brian.james.=
duke!^!<a href=3D"http://gmail.com" rel=3D"noreferrer" target=3D"_blank">gm=
ail.com</a>]<br>
In these lines:-<br>
<br>
&gt; prec.o params.o mpqcst.o -L/usr/lib64/atlas -lf77blas -latlas -<br>
&gt; L/usr/lib64/atlas -lf77blas -latlas /scratch/user330/gamess/ddi/libddi=
.a -<br>
<br>
you appear to be repeating -L/usr/lib64/atlas -lf77blas -latlas. Are blas a=
nd <br>
atlas in -L/usr/lib64/atlas? Or do your need something like:-<br>
<br>
-L/usr/lib64/blas -lf77blas -L/usr/lib64/atlas -latlas ?<br>
<br>
Brian.<br>
<br>
On Tue, Jan 14, 2020 at 08:09:21AM -0500, Min Jae Kim kjh950429 _ <a href=
=3D"http://gmail.com" rel=3D"noreferrer" target=3D"_blank">gmail.com</a> wr=
ote:<br>
&gt; <br>
&gt; Sent to CCL by: &quot;Min Jae=C2=A0 Kim&quot; [kjh950429%%<a href=3D"h=
ttp://gmail.com" rel=3D"noreferrer" target=3D"_blank">gmail.com</a>]<br>
&gt; Dear all,<br>
&gt; <br>
&gt; I am currently trying to set up GAMESS on a super computer, and was <b=
r>
&gt; encountering errors trying to link an executable form of GAMESS. I am =
<br>
&gt; currently working in a linux64 machine. My FORTRAN Compiler setup is g=
fortran <br>
&gt; (ver. 4.8) with openmpi and using a atlas-so library. <br>
&gt; <br>
&gt; I have located the atlas libraries on the machine I&#39;m working with=
, but they <br>
&gt; seemed to be divided into two: libsatlas.so.3.10, libtatlas.so.3.10. T=
here <br>
&gt; were also pre-made links to these libraries in the same directory--<br=
>
&gt; libsatlas.so.3 and libtatlas.so.3 respectively. <br>
&gt; <br>
&gt; When I run the lked command, I get the following lked.log file:<br>
&gt; <br>
&gt; GAMESS will be linked into the binary file gamess.01.x.<br>
&gt;=C2=A0 <br>
&gt; The name of the linker on this machine is gfortran,<br>
&gt; and the linker options are &quot; &quot;.<br>
&gt;=C2=A0 <br>
&gt; Object code list begins &quot;gamess.o unport.o&quot;,<br>
&gt; followed by=C2=A0 =C2=A0BLAS object code &quot; &quot;,<br>
&gt; followed by LAPACK object code &quot;dgeev.o dgesvd.o zheev.o&quot;,<b=
r>
&gt; followed by VECTOR object code &quot; &quot;,<br>
&gt; followed by memory object code &quot;zunix.o&quot;,<br>
&gt; followed by the standard GAMESS object code list,<br>
&gt;=C2=A0 <br>
&gt; aldeci.o algnci.o ... (I deleted rest of the list in this email to sav=
e <br>
&gt; length)<br>
&gt;=C2=A0 <br>
&gt; Choices for some optional plug-in codes are<br>
&gt;=C2=A0 =C2=A0 Tinker/SIMOMM code skipped, using dummy file qmmm.o<br>
&gt;=C2=A0 =C2=A0 Both VB programs skipped, using dummy file vbdum.o<br>
&gt;=C2=A0 =C2=A0 Nuclear Electron Orbital code skipped, using dummy file n=
eostb.o<br>
&gt;=C2=A0 =C2=A0 Natural Bond Orbital (NBO) code skipped, using dummy file=
 nbostb.o<br>
&gt;=C2=A0 =C2=A0 MPQC code skipped, using dummy file mpqcst.o<br>
&gt;=C2=A0 <br>
&gt;=C2=A0 =C2=A0 The message passing libraries searched are<br>
&gt; /scratch/user330/gamess/ddi/libddi.a -L/usr/include/openmpi-x86_64/lib=
 -lmpi <br>
&gt; -lpthread<br>
&gt;=C2=A0 <br>
&gt;=C2=A0 =C2=A0 Other libraries, including math libraries, to be searched=
 are<br>
&gt; -L/usr/lib64/atlas -lf77blas -latlas<br>
&gt;=C2=A0 <br>
&gt; Linker messages (if any) follow...<br>
&gt; dgeev.o dgesvd.o zheev.o<br>
&gt; gfortran -L/scratch/user330/gamess/libcchem/boost/lib -o <br>
&gt; /scratch/user330/gamess/gamess.01.x -I/scratch/user330/gamess/object g=
amess.o <br>
&gt; unport.o dgeev.o dgesvd.o zheev.o zunix.o aldeci.o algnci.o basccn.o b=
asecp.o <br>
&gt; basext.o basg3l.o bashuz.o bashz2.o baskar.o basminix.o basn21.o basn3=
1.o <br>
&gt; baspcn.o basg3x.o bassto.o casino.o ccaux.o ccddi.o ccqaux.o ccquad.o =
ccsdt.o <br>
&gt; ceeis.o cepa.o cnglob.o chgpen.o cimf.o ciminf.o cimi.o cimlib.o cimsu=
b.o <br>
&gt; cisgrd.o comp.o cosmo.o cosprt.o cphf.o cpmchf.o cprohf.o cpuhf.o dccc=
.o <br>
&gt; dcgrd.o dcgues.o dcint2.o dclib.o dcmp2.o dcscf.o dctran.o ddilib.o de=
locl.o <br>
&gt; demrpt.o dft.o dftaux.o dftbfo.o dftbgr.o dftbhs.o dftblb.o dftbsk.o d=
ftbtd.o <br>
&gt; dftbx.o dftdis.o dftfun.o dftgrd.o dftint.o dftxca.o dftxcb.o dftxcc.o=
 <br>
&gt; dftxcd.o dftxce.o dftxcf.o dftxcg.o diab.o dmulti.o drc.o eaipcc.o ecp=
.o <br>
&gt; ecpder.o ecplib.o ecppot.o efpmodule.o efchtr.o efdrvr.o efelec.o efgr=
d2.o <br>
&gt; efgrda.o efgrdb.o efgrdc.o efinp.o efinta.o efintb.o efmo.o efmograd.o=
 <br>
&gt; efmograd_es.o efmograd_exrep.o efmograd_disp.o efmograd_pol.o efpaul.o=
 <br>
&gt; efpcm.o efpcov.o efpfmo.o eftei.o eigen.o elglib.o elgloc.o elgscf.o e=
omcc.o <br>
&gt; ewald.o excorr.o ffield.o fmo.o fmoafo.o fmocp.o fmoesd.o fmogrd.o fmo=
h1a.o <br>
&gt; fmoh2a.o fmoh2b.o fmoh2c.o fmohss.o fmoint.o fmoio.o fmoio_read.o fmol=
ib.o <br>
&gt; fmomm.o fmopbc.o fmoprp.o frfmt.o fsodci.o g3.o globop.o gmcpt.o grade=
x.o <br>
&gt; guess.o grd1.o grd2a.o grd2b.o grd2c.o gugdga.o gugdgb.o gugdm.o gugdm=
2.o <br>
&gt; gugdrt.o gugem.o gugsrt.o gvb.o hess.o hss1a.o hss1b.o hss1c.o hss2a.o=
 <br>
&gt; hss2b.o hss2c.o inputa.o inputb.o inputc.o int1.o int2a.o int2b.o int2=
c.o <br>
&gt; int2d.o int2f.o int2g.o int2r.o int2s.o iolib.o ivocas.o lagran.o loca=
l.o <br>
&gt; locatd.o loccd.o locpol.o locsvd.o lrd.o lut.o modmcpdft.o mcpdft.o mc=
pgrd.o <br>
&gt; mcpinp.o mcpint.o mcpl10.o mcpl20.o mcpl30.o mcpl40.o mcpl50.o mcpl60.=
o <br>
&gt; mcpl70.o mcpl80.o mccas.o mcjac.o mcqdpt.o mcqdwt.o mcqud.o mcscf.o mc=
two.o <br>
&gt; mdefp.o mexing.o mltfmo.o mm23.o modmnfun.o morokm.o mnsol.o mp2.o mp2=
ddi.o <br>
&gt; mp2grd.o mp2gr2.o mp2ims.o mpcdat.o mpcdatpm6.o mpcgrd.o mpchbond.o mp=
cint.o <br>
&gt; mpcmol.o mpcmsc.o mpcpcm.o mthlib.o nameio.o nebpath.o nmr.o optcix.o =
<br>
&gt; ordint.o ormas1.o ormpt2.o parley.o pcm.o pcmcav.o pcmcv2.o pcmder.o p=
cmdis.o <br>
&gt; pcmhss.o pcmief.o pcmpol.o pcmvch.o prpamm.o prpel.o prplib.o prppop.o=
 <br>
&gt; qeigen.o qfmm.o qmfm.o qrel.o quanpo.o raman.o reorg.o rhfuhf.o ricab.=
o <br>
&gt; riint.o rimp2.o rimp2omp.o rimp2grd.o rmd.o rmddat.o rmdgen.o rmdwrk.o=
 <br>
&gt; rmdrun.o roeom.o rohfcc.o rxncrd.o ryspol.o scflib.o scfmi.o scrf.o se=
cor.o <br>
&gt; sfdft.o sfgrad.o sobrt.o soffac.o solib.o sozeff.o statpt.o hrmrst.o s=
urf.o <br>
&gt; svpchg.o svpinp.o svpleb.o symhi.o symorb.o symslc.o tddft.o tddefp.o =
<br>
&gt; tddfun.o tddfxc.o tddgrd.o tddint.o tddnlr.o tddxca.o tddxcc.o tddxcd_=
m05.o <br>
&gt; tddxcd_m06.o tddxcd_m08.o tddxcd_pkzb.o tddxcd_revtpss.o tddxcd_tpss.o=
 <br>
&gt; tddxcd_vs98.o tddxce.o tdhf.o tdx.o tdxio.o tdxitr.o tdxni.o tdxprp.o =
trans.o <br>
&gt; trfdm2.o trnstn.o trudge.o umpddi.o utddft.o utdgrd.o vibanl.o vscf.o =
vvos.o <br>
&gt; zapddi.o zmatrx.o mod_nosp_basis.o mod_grid_storage.o mod_dft_partfunc=
.o <br>
&gt; mod_dft_molgrid.o mod_dft_fuzzycell.o mod_dft_gridint.o ccsd3aacgreord=
er.o <br>
&gt; ccsd3aacgsum.o ccsd3aacgt1A00.o ccsd3aacgt1A01.o ccsd3aacgt1A10.o <br>
&gt; ccsd3aacgt1A11.o ccsd3aacgt1A.o ccsd3aacgt1B00.o ccsd3aacgt1B01.o <br>
&gt; ccsd3aacgt1B10.o ccsd3aacgt1B11.o ccsd3aacgt1B.o ccsd3aacgt2A0000.o <b=
r>
&gt; ccsd3aacgt2A0010.o ccsd3aacgt2A0011.o ccsd3aacgt2A1000.o ccsd3aacgt2A1=
010.o <br>
&gt; ccsd3aacgt2A1011.o ccsd3aacgt2A1100.o ccsd3aacgt2A1110.o ccsd3aacgt2A1=
111.o <br>
&gt; ccsd3aacgt2A1.o ccsd3aacgt2A.o ccsd3aacgt2B0000.o ccsd3aacgt2B0001.o <=
br>
&gt; ccsd3aacgt2B0010.o ccsd3aacgt2B0011.o ccsd3aacgt2B0100.o ccsd3aacgt2B0=
101.o <br>
&gt; ccsd3aacgt2B0110.o ccsd3aacgt2B0111.o ccsd3aacgt2B1000.o ccsd3aacgt2B1=
001.o <br>
&gt; ccsd3aacgt2B1010.o ccsd3aacgt2B1011.o ccsd3aacgt2B1100.o ccsd3aacgt2B1=
101.o <br>
&gt; ccsd3aacgt2B1110.o ccsd3aacgt2B1111.o ccsd3aacgt2B1.o ccsd3aacgt2B.o <=
br>
&gt; ccsd3aacgt2C0000.o ccsd3aacgt2C0010.o ccsd3aacgt2C0011.o ccsd3aacgt2C1=
000.o <br>
&gt; ccsd3aacgt2C1010.o ccsd3aacgt2C1011.o ccsd3aacgt2C1100.o ccsd3aacgt2C1=
110.o <br>
&gt; ccsd3aacgt2C1111.o ccsd3aacgt2C1.o ccsd3aacgt2C.o ccsd3aacgt3A100100.o=
 <br>
&gt; ccsd3aacgt3A100110.o ccsd3aacgt3A100111.o ccsd3aacgt3A110100.o <br>
&gt; ccsd3aacgt3A110110.o ccsd3aacgt3A110111.o ccsd3aacgt3A111100.o <br>
&gt; ccsd3aacgt3A111110.o ccsd3aacgt3A111111.o ccsd3aacgt3AB.o <br>
&gt; ccsd3aacgt3B001001.o ccsd3aacgt3B001100.o ccsd3aacgt3B001101.o <br>
&gt; ccsd3aacgt3B001110.o ccsd3aacgt3B001111.o ccsd3aacgt3B100001.o <br>
&gt; ccsd3aacgt3B100100.o ccsd3aacgt3B100101.o ccsd3aacgt3B100110.o <br>
&gt; ccsd3aacgt3B100111.o ccsd3aacgt3B101001.o ccsd3aacgt3B101100.o <br>
&gt; ccsd3aacgt3B101101.o ccsd3aacgt3B101110.o ccsd3aacgt3B101111.o <br>
&gt; ccsd3aacgt3B110001.o ccsd3aacgt3B110100.o ccsd3aacgt3B110101.o <br>
&gt; ccsd3aacgt3B110110.o ccsd3aacgt3B110111.o ccsd3aacgt3B111001.o <br>
&gt; ccsd3aacgt3B111100.o ccsd3aacgt3B111101.o ccsd3aacgt3B111110.o <br>
&gt; ccsd3aacgt3B111111.o ccsd3aacgt3BC.o ccsd3aacgt3C010010.o <br>
&gt; ccsd3aacgt3C010011.o ccsd3aacgt3C010100.o ccsd3aacgt3C010110.o <br>
&gt; ccsd3aacgt3C010111.o ccsd3aacgt3C011010.o ccsd3aacgt3C011011.o <br>
&gt; ccsd3aacgt3C011100.o ccsd3aacgt3C011110.o ccsd3aacgt3C011111.o <br>
&gt; ccsd3aacgt3C100010.o ccsd3aacgt3C100011.o ccsd3aacgt3C100100.o <br>
&gt; ccsd3aacgt3C100110.o ccsd3aacgt3C100111.o ccsd3aacgt3C110010.o <br>
&gt; ccsd3aacgt3C110011.o ccsd3aacgt3C110100.o ccsd3aacgt3C110110.o <br>
&gt; ccsd3aacgt3C110111.o ccsd3aacgt3C111010.o ccsd3aacgt3C111011.o <br>
&gt; ccsd3aacgt3C111100.o ccsd3aacgt3C111110.o ccsd3aacgt3C111111.o <br>
&gt; ccsd3aacgt3CD.o ccsd3aacgt3D100100.o ccsd3aacgt3D100110.o <br>
&gt; ccsd3aacgt3D100111.o ccsd3aacgt3D110100.o ccsd3aacgt3D110110.o <br>
&gt; ccsd3aacgt3D110111.o ccsd3aacgt3D111100.o ccsd3aacgt3D111110.o <br>
&gt; ccsd3aacgt3D111111.o ccsd3amain.o qmmm.o vbdum.o neostb.o nbostb.o cch=
dmy.o <br>
&gt; prec.o params.o mpqcst.o -L/usr/lib64/atlas -lf77blas -latlas -<br>
&gt; L/usr/lib64/atlas -lf77blas -latlas /scratch/user330/gamess/ddi/libddi=
.a -<br>
&gt; L/usr/include/openmpi-x86_64/lib -lmpi -lpthread<br>
&gt; /usr/bin/ld: cannot find -lf77blas<br>
&gt; /usr/bin/ld: cannot find -latlas<br>
&gt; /usr/bin/ld: cannot find -lf77blas<br>
&gt; /usr/bin/ld: cannot find -latlas<br>
&gt; /usr/bin/ld: cannot find -lmpi<br>
&gt; collect2: error: ld returned 1 exit status<br>
&gt; set rc=3D1<br>
&gt; unset echo<br>
&gt;=C2=A0 <br>
&gt; Unfortunately, there was an error while linking GAMESS.<br>
&gt; 0.379u 0.553s 0:01.19 77.3%=C2=A0 =C2=A00+0k 0+40io 0pf+0w<br>
&gt; <br>
&gt; I would really appreciate any advice or help on this issue. Thank you.=
&gt; <br>
<br>
-- <br>
=C2=A0 =C2=A0Brian Salter-Duke (Brian Duke)=C2=A0 =C2=A0Brian.Salter-Duke[A=
]<a href=3D"http://monash.edu" rel=3D"noreferrer" target=3D"_blank">monash.=
edu</a><br>
=C2=A0 =C2=A0 =C2=A0 =C2=A0 =C2=A0 =C2=A0 =C2=A0 =C2=A0 =C2=A0 =C2=A0 Adjun=
ct Associate Professor<br>
=C2=A0 =C2=A0 =C2=A0 =C2=A0 =C2=A0 =C2=A0 Monash Institute of Pharmaceutica=
l Sciences<br>
=C2=A0 =C2=A0 =C2=A0 Monash University Parkville Campus, VIC 3052, Australi=
a<br>
<br>
<br>
<br>
-=3D This is automatically added to each message by the mailing script =3D-=
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--000000000000df6072059c2d5e10--


From owner-chemistry@ccl.net Wed Jan 15 13:05:00 2020
From: "Goedele Roos goedele.roos],[univ-lille.fr" <owner-chemistry::server.ccl.net>
To: CCL
Subject: CCL: announcement: virtual winter school on computational chemistry
Message-Id: <-53960-200115083558-13433-QHWnDoqpkxCJLwYXj4avsg::server.ccl.net>
X-Original-From: "Goedele  Roos" <goedele.roos-.-univ-lille.fr>
Date: Wed, 15 Jan 2020 08:35:55 -0500


Sent to CCL by: "Goedele  Roos" [goedele.roos * univ-lille.fr]
The 6th Virtual Winter School for Computational Chemistry will be held 17th February  20th February 2020.
NEW this year: Virtual School on Human dimensions of Science (25-26 February 2020)!(https://winterschool.cc/virtual-school-on-human-dimensions-of-science)

Registration is now open and is FREE for all participants. The conference talks will be held live online using conferencing software. More details and registration information can be found on our website. (www.winterschool.cc)

The conference will cover a broad range of topics in computational and theoretical chemistry.This years edition of the conference will also feature a workshop on the ADF software (https://www.scm.com/) on 20th February,


We look forward to welcoming you all there.

Invited speakers are:

Steve Turner (University of New Brunswick, Canada) and Jeffrey Kovac (University of Tennessee, USA) for the virtual school on Human Dimensions of Science.  

For the regual conference: 
    Mercedes Alonso, Free University Brussels, Belgium
    Diego Andrada, Saarland University, Germany
    Evert Jan Baerends, VU University Amsterdam, The Netherlands
    Claudia Draxl, Humboldt-Universitt zu Berlin, Germany
    Lars Goerigk, University of Melbourne, Australia
    Fedor Goumans, SCM, The Netherlands
    Sharon Hammes-Schiffer, Yale University, USA
    Trygve Helgaker, University of Oslo, Norway
    Neepa Maitra, Rutgers University, Newark, USA
    Areski Nait Abdallah, The University of Western Ontario, Canada
    Das Pemmaraju, SLAC, Stanford University, UK
    Michael Rmelt, Ruhr-Universitt Bochum, Germany
    H. Bernhard Schlegel, Wayne State University, USA
    Peter Schwerdtfeger, Massey University Auckland, New Zeeland
    Gemma C. Solomon, University of Copenhagen, Denmark
    Anatole von Lilienfeld, Universitt Basel, Switzerland


From owner-chemistry@ccl.net Wed Jan 15 13:40:00 2020
From: "Wilson Rodr guez wilson.rodriguez]-[uam.es" <owner-chemistry(a)server.ccl.net>
To: CCL
Subject: CCL: Erasmus Mundus TCCM Scholarships Call
Message-Id: <-53961-200115093829-16406-Z/OX3IvkYa5EYBpXNkp80Q(a)server.ccl.net>
X-Original-From: "Wilson  Rodr  guez" <wilson.rodriguez:uam.es>
Date: Wed, 15 Jan 2020 09:38:24 -0500


Sent to CCL by: "Wilson  Rodr  guez" [wilson.rodriguez|,|uam.es]
The European Master in Theoretical Chemistry and Computational Modeling (TCCM) has been selected again as an Erasmus Mundus Master. This implies that we have scholarships to finance the master's degree to brilliant students.

The Scholarship Call is open until February 15th, 2020. Potential applicants can apply for the scholarship using the form on our website: www.emtccm.org .
 
These scholarships are a great opportunity to start a scientific career in Europe. They are well-funded scholarships (1000 euros / month, plus tuition fees, medical insurance, installation and mobility) and cover the two years of the master.

Although a detailed information of the master program can be found on the web www.emtccm.org we would like to highlight some of its most important features:

- It is a common project of 9 European universities (Autonomous University of Madrid, Barcelona, Valencia, Paul Sabatier-Toulouse, Sorbonne-Paris, Leuven, Groningen, Perugia and Trieste) and involves periods of mobility in at least two of the Universities.
- It also involves 32 other international partners (Universities, Supercomputing Centers and Companies) from inside and outside Europe where students can also do mobilities related with the research in their master theses.
- It implies a very complete training in a wide variety of methodologies in Theoretical Chemistry and the last semester is dedicated to carry out an original research project that involves at least two partners of the consortium, and that will be the main contents of the Master Thesis to be defended by the student at the end of the Master.

If you have any doubts contact us in the following email address emtccm|*|uam.es